3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide

C19H17NO6S — CID 90576329

IUPAC3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H17NO6S/c1-14(21)15-5-4-6-17(11-15)27(22,23)20-9-2-3-10-24-16-7-8-18-19(12-16)26-13-25-18/h4-8,11-12,20H,9-10,13H2,1H3
InChIKeyOPVWTKWEHAQCRZ-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.98
Rot. Bonds6

About 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide

3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide (PubChem CID 90576329) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide
PubChem CID90576329
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H17NO6S/c1-14(21)15-5-4-6-17(11-15)27(22,23)20-9-2-3-10-24-16-7-8-18-19(12-16)26-13-25-18/h4-8,11-12,20H,9-10,13H2,1H3
InChIKeyOPVWTKWEHAQCRZ-UHFFFAOYSA-N
XLogP1.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
CID 90576297
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,6-difluorobenzenesulfonamide
CID 90576333
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxybenzenesulfonamide
CID 90576332
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,4-dimethylbenzenesulfonamide
CID 90576310
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3-methylphenyl)methanesulfonamide
CID 90576346
methyl 3-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 71803192
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-1-(3,5-difluorophenyl)methanesulfonamide
CID 90576353
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71803186
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
CID 17443994
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide (CID 90576329) is 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide?
The InChIKey is OPVWTKWEHAQCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-14(21)15-5-4-6-17(11-15)27(22,23)20-9-2-3-10-24-16-7-8-18-19(12-16)26-13-25-18/h4-8,11-12,20H,9-10,13H2,1H3.
What are the key properties of 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide?
3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide has a molecular weight of 387.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90576329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).